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I/O utilities for the Vasp calculator.

load_vasp_yaml_calc 

load_vasp_yaml_calc(
    yaml_path: str | Path,
) -> dict[str, Any]

Loads a YAML file containing calculator settings. Used for VASP calculations and can read quacc-formatted YAMLs that are of the following format: 

inputs:
  xc: pbe
  algo: all
  setups:
    Cu: Cu_pv
  elemental_magmoms:
    Fe: 5
    Cu: 1
where inputs is a dictionary of ASE-style input parameters, setups is a dictionary of ASE-style pseudopotentials, and and elemental_magmoms is a dictionary of element-wise initial magmoms.

Parameters:

  • yaml_path (str | Path) –

    Path to the YAML file. This function will look in the VASP_PRESET_DIR (default: quacc/calculators/presets/vasp) for the file, thereby assuming that yaml_path is a relative path within that folder.

Returns:

  • dict –

    The calculator configuration (i.e. settings).

Source code in quacc/calculators/vasp/io.py 
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def load_vasp_yaml_calc(yaml_path: str | Path) -> dict[str, Any]:
    """
    Loads a YAML file containing calculator settings. Used for VASP calculations
    and can read quacc-formatted YAMLs that are of the following format:
    ```yaml
    inputs:
      xc: pbe
      algo: all
      setups:
        Cu: Cu_pv
      elemental_magmoms:
        Fe: 5
        Cu: 1
    ```
    where `inputs` is a dictionary of ASE-style input parameters, `setups` is a
    dictionary of ASE-style pseudopotentials, and and `elemental_magmoms` is a
    dictionary of element-wise initial magmoms.

    Parameters
    ----------
    yaml_path
        Path to the YAML file. This function will look in the `VASP_PRESET_DIR`
        (default: quacc/calculators/presets/vasp) for the file, thereby assuming
        that `yaml_path` is a relative path within that folder.

    Returns
    -------
    dict
        The calculator configuration (i.e. settings).
    """
    config = load_yaml_calc(yaml_path)

    # Allow for either "Cu_pv" and "_pv" style setups
    if "inputs" in config:
        config["inputs"] = {
            k.lower(): v.lower() if isinstance(v, str) else v
            for k, v in config["inputs"].items()
        }
        for k, v in config["inputs"].get("setups", {}).items():
            if k in v:
                config["inputs"]["setups"][k] = v.split(k)[-1]

    return config